(5s,7s)-2-(1H-indol-3-yl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 190173
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: [C@]12(C(=O)[C@]3(CN(C(c4c[nH]c5c4cccc5)N(C3)C2)C1)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c[nH]c2c1cccc2)C(C)C)C
• InChI: InChI=1S/C22H29N3O/c1-14(2)21-10-24-12-22(15(3)4,20(21)26)13-25(11-21)19(24)17-9-23-18-8-6-5-7-16(17)18/h5-9,14-15,19,23H,10-13H2,1-4H3/t19?,21-,22+
• InChIKey: MPFSKJLVBDTLJY-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(1H-indol-3-yl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5R,7S)-2-(1H-indol-3-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164246083
• PubChem CID: 1212229

CALCULATED PROPERTIES

• Acid pKa: 15.722752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7167652
• LogD (pH = 7.4): 4.2442684
• Log P: 4.477679
• Molar Refractivity: 104.3963 cm^3
• Polarizability: 42.30044 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds